5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid

C25H35N5O5Si — CID 151131557

About 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid

5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid (PubChem CID 151131557) has the molecular formula C25H35N5O5Si and a molecular weight of 513.67 g/mol. Its IUPAC name is 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
• PubChem CID: 151131557
• Molecular Formula: C25H35N5O5Si
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.24
• IUPAC Name: 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
• SMILES: CC1(C)c2nn(C(=O)O)c(NC(=O)C3([Si](C)(C)C)CCC3)c2CN1C(=O)NC(CO)c1ccccc1
• InChI: InChI=1S/C25H35N5O5Si/c1-24(2)19-17(14-29(24)22(33)26-18(15-31)16-10-7-6-8-11-16)20(30(28-19)23(34)35)27-21(32)25(12-9-13-25)36(3,4)5/h6-8,10-11,18,31H,9,12-15H2,1-5H3,(H,26,33)(H,27,32)(H,34,35)
• InChIKey: MUIFEZBPZRPQFT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 136.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?

The IUPAC name of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid (CID 151131557) is 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid.

What is the SMILES notation for 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?

The canonical SMILES for 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid is CC1(C)c2nn(C(=O)O)c(NC(=O)C3([Si](C)(C)C)CCC3)c2CN1C(=O)NC(CO)c1ccccc1.

What is the InChIKey of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?

The InChIKey is MUIFEZBPZRPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5Si/c1-24(2)19-17(14-29(24)22(33)26-18(15-31)16-10-7-6-8-11-16)20(30(28-19)23(34)35)27-21(32)25(12-9-13-25)36(3,4)5/h6-8,10-11,18,31H,9,12-15H2,1-5H3,(H,26,33)(H,27,32)(H,34,35).

What are the key properties of 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid?

5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid has a molecular weight of 513.67 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid is sourced from PubChem (CID 151131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).